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Compound Detail

CHEMBL3717624

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CC(C)(Nc1ccc(Cl)cc1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3717624
Phase Preclinical
Structure Type MOL
InChI Key REEZYDWKONGATG-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

453.9
MW (Da)
5.67
ALogP
5
HBA
3
HBD
82.7
PSA (Ų)
0.37
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15ClF3N5OS
MW 453.88
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.81

Activity Summary

IC50 2 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.66 5.52 2200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 2200.0 nM 5.66 Antiproliferative activity against human SW620 cells assessed as inhibition of c... -
NON-PROTEIN TARGET IC50 = 4200.0 nM 5.38 Antiproliferative activity against human DU145 cells assessed as inhibition of c... -

Data from ChEMBL 36 via Core Engine